CID 22800

Bis(4-chlorobutyl) ether

Structural Information

Molecular Formula

C₈H₁₆Cl₂O

SMILES

C(CCCl)COCCCCCl

InChI

InChI=1S/C8H16Cl2O/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2

InChIKey

PVBMXMKIKMJQRK-UHFFFAOYSA-N

Compound name

1-chloro-4-(4-chlorobutoxy)butane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 476
Patents: 198.05782 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.06510	141.9
[M+Na]+	221.04704	149.5
[M-H]-	197.05054	141.0
[M+NH4]+	216.09164	162.7
[M+K]+	237.02098	145.3
[M+H-H2O]+	181.05508	138.7
[M+HCOO]-	243.05602	155.7
[M+CH3COO]-	257.07167	184.0
[M+Na-2H]-	219.03249	146.8
[M]+	198.05727	147.8
[M]-	198.05837	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe